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SZR
SZR
表記:(2R)-4-cyano-2-hydroxybutanoic acid
組成式:C5 H7 N O3
SMILES:O=C(O)C(O)CCC#N
InChi:InChI=1S/C5H7NO3/c6-3-1-2-4(7)5(8)9/h4,7H,1-2H2,(H,8,9)/t4-/m1/s1
定義日:2022-07-13
最終更新日:2023-11-03
公開日:2023-05-24
識別子（ID）:(2R)-4-cyano-2-hydroxybutanoic acid
54C
54C
表記:(betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
組成式:C16 H20 N2 O4
SMILES:C(C(=O)O)(N)C(c1cn(c2c1cccc2)C(C)(C)C3CO3)O
InChi:InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13-,14+/m0/s1
定義日:2015-07-23
最終更新日:2023-11-03
公開日:2015-10-28
識別子（ID）:(betaR)-beta-hydroxy-1-{2-[(2R)-oxiran-2-yl]propan-2-yl}-L-tryptophan
T17
T17
表記:{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid
組成式:C42 H68 N6 O13
SMILES:O=C(O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC(=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC)(C)CC(C(=O)C(C)C34)C)C)C)CC)C
InChi:InChI=1S/C42H68N6O13/c1-12-30-42(8)36(48(40(56)61-42)18-14-17-47-22-28(44-45-47)15-13-16-31(49)43-21-32(50)51)25(4)33(52)23(2)20-41(7,57-11)37(26(5)34(53)27(6)38(55)59-30)60-39-35(54)29(46(9)10)19-24(3)58-39/h22-27,29-30,35-37,39,54H,12-21H2,1-11H3,(H,43,49)(H,50,51)/t23-,24-,25+,26+,27-,29+,30-,35-,36-,37-,39+,41-,42-/m1/s1
定義日:2014-05-10
最終更新日:2023-11-03
公開日:2014-10-01
識別子（ID）:{[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid (non-preferred name)
T1F
T1F
表記:(4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
組成式:C40 H45 N7 O4
SMILES:CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC78CCC(CC7)NC8=O
InChi:InChI=1S/C40H45N7O4/c1-25-14-16-27(17-15-25)35(31-23-47(29-10-5-6-11-29)43-34(31)30-12-7-4-9-26(30)2)45-22-8-13-32(37(45)49)46-24-33(44(3)39(46)51)36(48)42-40-20-18-28(19-21-40)41-38(40)50/h4,7-9,12-17,22-23,28-29,33,35H,5-6,10-11,18-21,24H2,1-3H3,(H,41,50)(H,42,48)/t28-,33-,35+,40-/m1/s1
定義日:2023-04-19
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4~{R})-1-[1-[(~{S})-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-~{N}-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
55I
55I
表記:4-(trifluoromethyl)-L-phenylalanine
組成式:C10 H10 F3 N O2
SMILES:FC(F)(F)c1ccc(CC(N)C(=O)O)cc1
InChi:InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)5-8(14)9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
定義日:2021-07-16
最終更新日:2023-11-03
公開日:2021-09-29
識別子（ID）:4-(trifluoromethyl)-L-phenylalanine
562
562
表記:N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
組成式:C12 H26 N7 O4
SMILES:NC(CCCNC(=N)NCCOCCOCCN=[N+]=N)C(=O)O
InChi:InChI=1S/C12H25N7O4/c13-10(11(20)21)2-1-3-16-12(14)17-4-6-22-8-9-23-7-5-18-19-15/h10,15H,1-9,13H2,(H3-,14,16,17,20,21)/p+1/t10-/m0/s1
定義日:2015-07-31
最終更新日:2023-11-03
公開日:2018-03-14
識別子（ID）:N~5~-[N-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethyl)carbamimidoyl]-L-ornithine
56C
56C
表記:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
組成式:C14 H30 N7 O5
SMILES:NC(C(=O)O)CCCNC(=N)NCCOCCOCCOCC/N=[N+]=N
InChi:InChI=1S/C14H29N7O5/c15-12(13(22)23)2-1-3-18-14(16)19-4-6-24-8-10-26-11-9-25-7-5-20-21-17/h12,17H,1-11,15H2,(H3-,16,18,19,22,23)/p+1/t12-/m0/s1
定義日:2015-08-03
最終更新日:2023-11-03
公開日:2018-03-14
識別子（ID）:N~5~-{N-[2-(2-{2-[2-(triaza-1,2-dien-2-ium-1-yl)ethoxy]ethoxy}ethoxy)ethyl]carbamimidoyl}-L-ornithine
T2X
T2X
表記:(2R)-2-hydroxy-5-methylhexanoic acid
組成式:C7 H14 O3
SMILES:CC(C)CCC(O)C(O)=O
InChi:InChI=1S/C7H14O3/c1-5(2)3-4-6(8)7(9)10/h5-6,8H,3-4H2,1-2H3,(H,9,10)/t6-/m1/s1
定義日:2022-07-15
最終更新日:2023-11-03
公開日:2023-05-24
識別子（ID）:(2R)-2-hydroxy-5-methylhexanoic acid
T3
T3
表記:3,5,3'TRIIODOTHYRONINE
組成式:C15 H12 I3 N O4
SMILES:O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)cc1)c(I)c2
InChi:InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
別名:T3
定義日:1999-07-12
最終更新日:2023-11-03
識別子（ID）:O-(4-hydroxy-3-iodophenyl)-3,5-diiodo-L-tyrosine
T44
T44
表記:3,5,3',5'-TETRAIODO-L-THYRONINE
組成式:C15 H11 I4 N O4
SMILES:O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c(O)c(I)c1)c(I)c2
InChi:InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:O-(4-hydroxy-3,5-diiodophenyl)-3,5-diiodo-L-tyrosine
6J9
6J9
表記:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
組成式:C10 H13 N5
SMILES:c2(c1c(ncc1)ncn2)N3CCNCC3
InChi:InChI=1S/C10H13N5/c1-2-12-9-8(1)10(14-7-13-9)15-5-3-11-4-6-15/h1-2,7,11H,3-6H2,(H,12,13,14)
定義日:2016-04-14
最終更新日:2023-11-03
公開日:2016-07-20
識別子（ID）:4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
6KM
6KM
表記:S-propanoyl-L-cysteine
組成式:C6 H11 N O3 S
SMILES:NC(CSC(CC)=O)C(=O)O
InChi:InChI=1S/C6H11NO3S/c1-2-5(8)11-3-4(7)6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1
定義日:2016-04-22
最終更新日:2023-11-03
公開日:2017-03-01
識別子（ID）:S-propanoyl-L-cysteine
6L3
6L3
表記:methyl 2,4,6-trimethylbenzoate
組成式:C11 H14 O2
SMILES:Cc1c(c(cc(c1)C)C)C(=O)OC
InChi:InChI=1S/C11H14O2/c1-7-5-8(2)10(9(3)6-7)11(12)13-4/h5-6H,1-4H3
定義日:2016-04-26
最終更新日:2023-11-03
公開日:2016-05-04
識別子（ID）:methyl 2,4,6-trimethylbenzoate
UIA
UIA
表記:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
組成式:C4 H10 N2 O2
SMILES:C[CH](CN)NC(O)=O
InChi:InChI=1S/C4H10N2O2/c1-3(2-5)6-4(7)8/h3,6H,2,5H2,1H3,(H,7,8)/t3-/m1/s1
定義日:2019-10-12
最終更新日:2023-11-03
公開日:2021-02-17
識別子（ID）:[(2~{R})-1-azanylpropan-2-yl]carbamic acid
UIL
UIL
表記:[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid
組成式:C7 H16 N2 O2
SMILES:CC(C)C[CH](CN)NC(O)=O
InChi:InChI=1S/C7H16N2O2/c1-5(2)3-6(4-8)9-7(10)11/h5-6,9H,3-4,8H2,1-2H3,(H,10,11)/t6-/m1/s1
定義日:2019-10-14
最終更新日:2023-11-03
公開日:2021-02-17
識別子（ID）:[(2~{R})-1-azanyl-4-methyl-pentan-2-yl]carbamic acid
UKD
UKD
表記:3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
組成式:C5 H9 N4 O5 P
SMILES:OP(=O)(O)c1nnn(c1)CC(N)C(O)=O
InChi:InChI=1S/C5H9N4O5P/c6-3(5(10)11)1-9-2-4(7-8-9)15(12,13)14/h2-3H,1,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1
別名:pHis
定義日:2020-05-20
最終更新日:2023-11-03
公開日:2021-02-03
識別子（ID）:3-(4-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
UKY
UKY
表記:3-(5-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
組成式:C5 H9 N4 O5 P
SMILES:C(O)(C(N)Cn1c(P(=O)(O)O)cnn1)=O
InChi:InChI=1S/C5H9N4O5P/c6-3(5(10)11)2-9-4(1-7-8-9)15(12,13)14/h1,3H,2,6H2,(H,10,11)(H2,12,13,14)/t3-/m0/s1
定義日:2020-05-20
最終更新日:2023-11-03
公開日:2021-02-03
識別子（ID）:3-(5-phosphono-1H-1,2,3-triazol-1-yl)-L-alanine
6RK
6RK
表記:4-azanylcyclohexane-1-carboxylic acid
組成式:C7 H13 N O2
SMILES:N[CH]1CC[CH](CC1)C(O)=O
InChi:InChI=1S/C7H13NO2/c8-6-3-1-5(2-4-6)7(9)10/h5-6H,1-4,8H2,(H,9,10)/t5-,6-
定義日:2016-06-03
最終更新日:2023-11-03
公開日:2016-07-13
識別子（ID）:4-azanylcyclohexane-1-carboxylic acid
NSR
NSR
表記:(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C19 H15 Cl N2 O2
SMILES:Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2ccccc21
InChi:InChI=1S/C19H15ClN2O2/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1
定義日:2023-08-16
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:(4R)-6-chloro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
NSU
NSU
表記:N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
組成式:C13 H18 N4 O6
SMILES:OC(=O)CN(C1COCC1N)C(=O)CN1C=C(C)C(=O)NC1=O
InChi:InChI=1S/C13H18N4O6/c1-7-2-16(13(22)15-12(7)21)3-10(18)17(4-11(19)20)9-6-23-5-8(9)14/h2,8-9H,3-6,14H2,1H3,(H,19,20)(H,15,21,22)/t8-,9-/m0/s1
定義日:2022-04-07
最終更新日:2023-11-03
公開日:2023-04-05
識別子（ID）:N-[(3R,4R)-4-aminooxolan-3-yl]-N-[(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetyl]glycine
NTA
NTA
表記:NITRILOTRIACETIC ACID
組成式:C6 H9 N O6
SMILES:O=C(O)CN(CC(=O)O)CC(=O)O
InChi:InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
定義日:1999-09-02
最終更新日:2023-11-03
識別子（ID）:2,2',2''-nitrilotriacetic acid
CRQ
CRQ
表記:[2-(3-CARBAMOYL-1-IMINO-PROPYL)-4-(4-HYDROXY-BENZYLIDENE)-5-OXO-4,5-DIHYDRO-IMIDAZOL-1-YL]-ACETIC ACID
組成式:C16 H16 N4 O5
SMILES:O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=Cc2ccc(O)cc2
InChi:InChI=1S/C16H16N4O5/c17-11(5-6-13(18)22)15-19-12(16(25)20(15)8-14(23)24)7-9-1-3-10(21)4-2-9/h1-4,7,17,21H,5-6,8H2,(H2,18,22)(H,23,24)/b12-7-,17-11+
別名:CHROMOPHORE (GLN-TYR-GLY)
定義日:2000-10-19
最終更新日:2023-11-03
識別子（ID）:[(4Z)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid
CRU
CRU
表記:4-[(4Z)-1-(CARBOXYMETHYL)-4-(4-HYDROXYBENZYLIDENE)-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL-2-YL]-4-IMINOBUTANOIC ACID
組成式:C16 H15 N3 O6
SMILES:O=C1C(N=C(C(=[N@H])CCC(=O)O)N1CC(=O)O)=C/c2ccc(O)cc2
InChi:InChI=1S/C16H15N3O6/c17-11(5-6-13(21)22)15-18-12(16(25)19(15)8-14(23)24)7-9-1-3-10(20)4-2-9/h1-4,7,17,20H,5-6,8H2,(H,21,22)(H,23,24)/b12-7+,17-11-
別名:CHROMOPHORE (GLU-TYR-GLY)
定義日:2005-03-03
最終更新日:2023-11-03
識別子（ID）:(4Z)-4-[(4E)-1-(carboxymethyl)-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-2-yl]-4-iminobutanoic acid
NU0
NU0
表記:2-(3-chlorophenyl)-N-(2,6-naphthyridin-4-yl)acetamide
組成式:C16 H12 Cl N3 O
SMILES:Clc1cccc(c1)CC(=O)Nc1cncc2ccncc21
InChi:InChI=1S/C16H12ClN3O/c17-13-3-1-2-11(6-13)7-16(21)20-15-10-19-8-12-4-5-18-9-14(12)15/h1-6,8-10H,7H2,(H,20,21)
定義日:2023-08-16
最終更新日:2023-11-03
公開日:2023-11-08
識別子（ID）:2-(3-chlorophenyl)-N-(2,6-naphthyridin-4-yl)acetamide
CSH
CSH
表記:[2-(2-HYDROXY-1-METHYL-ETHYL)-4-(1H-IMIDAZOL-4-YLMETHYL)-5-OXO-IMIDAZOLIDIN-1-YL]-ACETIC ACID
組成式:C11 H17 N5 O4
SMILES:O=C1N(CC(=O)O)C(NC1Cc2ncnc2)C(N)CO
InChi:InChI=1S/C11H17N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7-8,10,15,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,8-,10-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:[(2S,4S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-4-ylmethyl)-5-oxoimidazolidin-1-yl]acetic acid

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